Center for Biomolecular NMR Data Processing and Analysis

描述(申请人提供)：计算在核磁共振波谱的生物分子应用中起着关键作用，例如结构生物学、新陈代谢研究、疾病诊断和药物发现。来自不同来源的强大的软件包促进了生物核磁共振的计算，但挑战包括为不同的计算机平台传播和维护不同的软件集的困难，软件包之间的通信，以及软件缺乏持久性。这项提议的目的是建立一个国家核磁共振数据处理和分析中心，该中心将简化广泛使用的各种核磁共振软件的发现、传播、支持和使用，开发数据捕获、抽象、互操作和工作流程管理工具，并提供新的分析工具，所有这些都是为了提高生物核磁共振研究的重复性。软件平台的档案将确保对可重复研究至关重要的持久性。该中心将建立一个公众可访问的网站，用于发现、评估和访问一套不同的核磁共振软件。除了一个单一、统一的可下载包外，所有资源都将作为一个基于云的平台提供。三个技术研究和开发部分包括将由拟议中心开发的生物核磁共振的计算平台、数据和分析资源。通过促进先进的生物分子核磁共振软件的部署、使用、互操作和持久性，拟议的资源将促进生物分子核磁共振在生物医学中具有挑战性的广泛应用的应用，并有助于确保生物核磁共振研究的重复性。一系列广泛的合作将提供具体的挑战，作为核磁共振生物医学应用的典范，并推动技术发展。

DESCRIPTION (provided by the applicant): Computation plays a critical role in biomolecular applications of nuclear magnetic resonance spectroscopy (NMR), such as structural biology, metabolic studies, disease diagnosis, and drug discovery. Powerful software packages from a variety of sources facilitate computation in bio NMR, but challenges include the difficulty of disseminating and maintaining a diverse set of software for a diverse set of computer platforms, communication between software packages, and the lack of persistence of software. The aim of this proposal is to establish a national Center for NMR Data Processing and Analysis that will simplify discovery, dissemination, support, and use of a broad range of widely-used NMR software, develop tools for data capture, abstraction, interoperation and workflow management, and provide novel analysis tools, all with the goal of enhancing reproducibility of bio-NMR studies. An archive of the software platform will ensure persistence that is essential for reproducible research. The Center will establish a publically accessible website for discovery, evaluation, and access to a diverse set of NMR software. In addition to a single, unified downloadable package, all the resources will be made available as a cloud-based platform. Three technology research and development components encompass the computing platform, data, and analytic resources for bio-NMR to be developed by the proposed Center. By facilitating the deployment, utilization, interoperation, and persistence of advanced software for biomolecular NMR, the proposed resource will advance the application of biomolecular NMR for a wide range of challenging applications in biomedicine, and help ensure the reproducibility of bio-NMR studies. An extensive array of collaborations will provide specific challenges as exemplars of biomedical applications of NMR and drive the technology development.